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ASINEX-ZINC00798049

 MMsINC code: MMs00168692
Type: Tautomer
Formula: C23H20N2O4
SMILES:   o1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1cc(ccc1C)C
InChI:   InChI=1/C23H20N2O4/c1-14-7-8-15(2)17(11-14)21(26)19-20(18-6-4-10-29-18)25(23(28)22(19)27)13-16-5-3-9-24-12-16/h3-12,20,26H,13H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.07177  SlogP: 4.27524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240464  Sterimol/B1: 2.23889  Sterimol/B2: 3.98778  Sterimol/B3: 5.77929
  Sterimol/B4: 8.63009  Sterimol/L: 14.2278 
 
 Surface and Volume Properties
  Accessible surface: 596.213  Positive charged surface: 362.717  Negative charged surface: 233.496  Volume: 367.5
  Hydrophobic surface: 466.09  Hydrophilic surface: 130.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00168691
ASINEX-ZINC00798049